2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid

C25H40O5 — CID 57372849

IUPAC2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid
SMILESC=CCCC=CC=CCCCCCCC1CCC(C2CCC(C(C)C(=O)O)OO2)O1
InChIInChI=1S/C25H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23(28-21)24-19-18-22(29-30-24)20(2)25(26)27/h3,6-9,20-24H,1,4-5,10-19H2,2H3,(H,26,27)
InChIKeyGMDOQDZNXURJDS-UHFFFAOYSA-N
MW420.59 g/mol
LogP6.15
Rot. Bonds14

About 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid

2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid (PubChem CID 57372849) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid
PubChem CID57372849
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid
SMILESC=CCCC=CC=CCCCCCCC1CCC(C2CCC(C(C)C(=O)O)OO2)O1
InChIInChI=1S/C25H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23(28-21)24-19-18-22(29-30-24)20(2)25(26)27/h3,6-9,20-24H,1,4-5,10-19H2,2H3,(H,26,27)
InChIKeyGMDOQDZNXURJDS-UHFFFAOYSA-N
XLogP6.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate
CID 101063471
(2R)-2-[(2S,5R)-5-[(2S)-2-hydroxypropyl]oxolan-2-yl]propanoic acid
CID 26183486
(2R)-2-[(2R,5S)-5-[(2R)-2-hydroxy-3-methylbutyl]oxolan-2-yl]propanoic acid
CID 51683760
tetradeca-1,5,7-triene
CID 174048281
acetic acid;(5Z)-dodeca-1,5-diene
CID 174529937
tetradeca-4,6,13-trienyl acetate
CID 162896966
N-(2-methylpropyl)trideca-2,4,12-trienamide
CID 87901236
heptadeca-12,16-dienoic acid
CID 91393607
19-methylicosa-2,4-dienoic acid
CID 170315585
20-methylhenicosa-2,4-dienoic acid
CID 118268246
20-methylhenicosa-2,4-dienedioic acid
CID 118414903
2-non-8-enyloxirane
CID 86075301

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid?
The IUPAC name of 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid (CID 57372849) is 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid.
What is the SMILES notation for 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid?
The canonical SMILES for 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid is C=CCCC=CC=CCCCCCCC1CCC(C2CCC(C(C)C(=O)O)OO2)O1.
What is the InChIKey of 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid?
The InChIKey is GMDOQDZNXURJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23(28-21)24-19-18-22(29-30-24)20(2)25(26)27/h3,6-9,20-24H,1,4-5,10-19H2,2H3,(H,26,27).
What are the key properties of 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid?
2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid has a molecular weight of 420.59 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid is sourced from PubChem (CID 57372849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).